2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid

C53H60N7O12+ — CID 118120144

IUPAC2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
SMILES[N-]=[N+]=NCCCCCCOc1cc(OCCOc2ccccc2N(CC(=O)O)CC(=O)O)c(N(CC(=O)O)CC(=O)O)cc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C53H59N7O12/c54-56-55-17-5-1-2-6-22-69-43-28-44(71-24-23-70-42-16-4-3-15-40(42)59(29-45(61)62)30-46(63)64)41(60(31-47(65)66)32-48(67)68)27-37(43)49-38-25-33-11-7-18-57-20-9-13-35(50(33)57)52(38)72-53-36-14-10-21-58-19-8-12-34(51(36)58)26-39(49)53/h3-4,15-16,25-28H,1-2,5-14,17-24,29-32H2,(H3-,61,62,63,64,65,66,67,68)/p+1
InChIKeyOPOQINOVWFGPBY-UHFFFAOYSA-O
MW987.10 g/mol
LogP5.78
Rot. Bonds24

About 2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid

2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid (PubChem CID 118120144) has the molecular formula C53H60N7O12+ and a molecular weight of 987.10 g/mol. Its IUPAC name is 2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
PubChem CID118120144
Molecular FormulaC53H60N7O12+
Molecular Weight987.10 g/mol
Exact Mass986.43
IUPAC Name2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid
SMILES[N-]=[N+]=NCCCCCCOc1cc(OCCOc2ccccc2N(CC(=O)O)CC(=O)O)c(N(CC(=O)O)CC(=O)O)cc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C53H59N7O12/c54-56-55-17-5-1-2-6-22-69-43-28-44(71-24-23-70-42-16-4-3-15-40(42)59(29-45(61)62)30-46(63)64)41(60(31-47(65)66)32-48(67)68)27-37(43)49-38-25-33-11-7-18-57-20-9-13-35(50(33)57)52(38)72-53-36-14-10-21-58-19-8-12-34(51(36)58)26-39(49)53/h3-4,15-16,25-28H,1-2,5-14,17-24,29-32H2,(H3-,61,62,63,64,65,66,67,68)/p+1
InChIKeyOPOQINOVWFGPBY-UHFFFAOYSA-O
XLogP5.78
TPSA247.61 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.10
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

Analyze 2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
The IUPAC name of 2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid (CID 118120144) is 2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
The canonical SMILES for 2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid is [N-]=[N+]=NCCCCCCOc1cc(OCCOc2ccccc2N(CC(=O)O)CC(=O)O)c(N(CC(=O)O)CC(=O)O)cc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.
What is the InChIKey of 2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
The InChIKey is OPOQINOVWFGPBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H59N7O12/c54-56-55-17-5-1-2-6-22-69-43-28-44(71-24-23-70-42-16-4-3-15-40(42)59(29-45(61)62)30-46(63)64)41(60(31-47(65)66)32-48(67)68)27-37(43)49-38-25-33-11-7-18-57-20-9-13-35(50(33)57)52(38)72-53-36-14-10-21-58-19-8-12-34(51(36)58)26-39(49)53/h3-4,15-16,25-28H,1-2,5-14,17-24,29-32H2,(H3-,61,62,63,64,65,66,67,68)/p+1.
What are the key properties of 2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid?
2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid has a molecular weight of 987.10 g/mol, XLogP of 5.78, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[5-(6-azidohexoxy)-2-[bis(carboxymethyl)amino]-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenoxy]ethoxy]-N-(carboxymethyl)anilino]acetic acid is sourced from PubChem (CID 118120144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).